pentafluorophenyl (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 152465
• Molecular Formular: C32H21F5N2O4
• Molecular Mass: 592.512156
• Monoisotopic Mass: 592.14214826
• SMILES: c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)Oc1c(c(c(c(c1F)F)F)F)F)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1c(F)c(F)c(c(c1F)F)F)Cc1c[nH]c2c1cccc2)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C32H21F5N2O4/c33-25-26(34)28(36)30(29(37)27(25)35)43-31(40)24(13-16-14-38-23-12-6-5-7-17(16)23)39-32(41)42-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,14,22,24,38H,13,15H2,(H,39,41)/t24-/m0/s1
• InChIKey: KLPGTAYCHANVFY-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: pentafluorophenyl (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate
• Synonyms: Fmoc-L-tryptophan pentafluorophenyl ester; Fmoc-Trp-OPfp; Fmoc-L-色氨酸五氟苯酯

Database IDs

• CAS Number: 86069-87-6
• MDL Number: MFCD00065681
• Beilstein Number: 4228691
• PubChem SID: 24871052; 162246610
• PubChem CID: 11006463

CALCULATED PROPERTIES

• Acid pKa: 10.8533325
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 7.3177657
• LogD (pH = 7.4): 7.317632
• Log P: 7.3177676
• Molar Refractivity: 145.9113 cm^3
• Polarizability: 56.993496 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0%
• Empirical Formula (Hill Notation): C32H21F5N2O4